6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde

C29H27Cl2FN4O4 — CID 166066324

IUPAC6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN(CCO)CCO)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C29H27Cl2FN4O4/c1-40-29-19(17-39)8-9-23(35-29)22-6-2-4-20(25(22)30)21-5-3-7-24(26(21)31)34-28-27(32)18(10-11-33-28)16-36(12-14-37)13-15-38/h2-11,17,37-38H,12-16H2,1H3,(H,33,34)
InChIKeyAFOCVAVCTMHPQW-UHFFFAOYSA-N
MW585.46 g/mol
LogP5.61
Rot. Bonds12

About 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde

6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 166066324) has the molecular formula C29H27Cl2FN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde
PubChem CID166066324
Molecular FormulaC29H27Cl2FN4O4
Molecular Weight585.46 g/mol
Exact Mass584.14
IUPAC Name6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CN(CCO)CCO)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C29H27Cl2FN4O4/c1-40-29-19(17-39)8-9-23(35-29)22-6-2-4-20(25(22)30)21-5-3-7-24(26(21)31)34-28-27(32)18(10-11-33-28)16-36(12-14-37)13-15-38/h2-11,17,37-38H,12-16H2,1H3,(H,33,34)
InChIKeyAFOCVAVCTMHPQW-UHFFFAOYSA-N
XLogP5.61
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde (CID 166066324) is 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN(CCO)CCO)c4F)c3Cl)c2Cl)ccc1C=O.
What is the InChIKey of 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is AFOCVAVCTMHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4/c1-40-29-19(17-39)8-9-23(35-29)22-6-2-4-20(25(22)30)21-5-3-7-24(26(21)31)34-28-27(32)18(10-11-33-28)16-36(12-14-37)13-15-38/h2-11,17,37-38H,12-16H2,1H3,(H,33,34).
What are the key properties of 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde?
6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 585.46 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[[4-[[bis(2-hydroxyethyl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-2-chlorophenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 166066324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).